4,4,4-trifluoro-2,2-dimethyl-1-[2-(2,2,2-trifluoroacetyl)pyrrolidin-1-yl]butane-1,3-dione

C12H13F6NO3 — CID 10616622

IUPAC4,4,4-trifluoro-2,2-dimethyl-1-[2-(2,2,2-trifluoroacetyl)pyrrolidin-1-yl]butane-1,3-dione
SMILESCC(C)(C(=O)N1CCCC1C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C12H13F6NO3/c1-10(2,8(21)12(16,17)18)9(22)19-5-3-4-6(19)7(20)11(13,14)15/h6H,3-5H2,1-2H3
InChIKeyBSTIUOHUWYIXJZ-UHFFFAOYSA-N
MW333.23 g/mol
LogP2.27
Rot. Bonds3

About 4,4,4-trifluoro-2,2-dimethyl-1-[2-(2,2,2-trifluoroacetyl)pyrrolidin-1-yl]butane-1,3-dione

4,4,4-trifluoro-2,2-dimethyl-1-[2-(2,2,2-trifluoroacetyl)pyrrolidin-1-yl]butane-1,3-dione (PubChem CID 10616622) has the molecular formula C12H13F6NO3 and a molecular weight of 333.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-2,2-dimethyl-1-[2-(2,2,2-trifluoroacetyl)pyrrolidin-1-yl]butane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-2,2-dimethyl-1-[2-(2,2,2-trifluoroacetyl)pyrrolidin-1-yl]butane-1,3-dione
PubChem CID10616622
Molecular FormulaC12H13F6NO3
Molecular Weight333.23 g/mol
Exact Mass333.08
IUPAC Name4,4,4-trifluoro-2,2-dimethyl-1-[2-(2,2,2-trifluoroacetyl)pyrrolidin-1-yl]butane-1,3-dione
SMILESCC(C)(C(=O)N1CCCC1C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C12H13F6NO3/c1-10(2,8(21)12(16,17)18)9(22)19-5-3-4-6(19)7(20)11(13,14)15/h6H,3-5H2,1-2H3
InChIKeyBSTIUOHUWYIXJZ-UHFFFAOYSA-N
XLogP2.27
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 87975279
2-methyl-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]propan-1-one
CID 22953695
1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 142656009
N-(2-oxopropyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 86587583
N-cyclopentyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343831
1-(2-acetylpiperidin-1-yl)-2,2-dimethylpropan-1-one
CID 58171936
N-(2,2-difluoro-3-hydroxypropyl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
CID 104862896
2,2,2-trifluoro-1-[1-(2,2,2-trifluoroacetyl)-1,4-diazepan-2-yl]ethanone
CID 174845847
1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
CID 62735060
[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]azanium
CID 23254328
(2S)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carbonyl chloride
CID 54033998
1-(2-methyl-2-pyrrolidin-1-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 82042127

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2,2-dimethyl-1-[2-(2,2,2-trifluoroacetyl)pyrrolidin-1-yl]butane-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-2,2-dimethyl-1-[2-(2,2,2-trifluoroacetyl)pyrrolidin-1-yl]butane-1,3-dione (CID 10616622) is 4,4,4-trifluoro-2,2-dimethyl-1-[2-(2,2,2-trifluoroacetyl)pyrrolidin-1-yl]butane-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-2,2-dimethyl-1-[2-(2,2,2-trifluoroacetyl)pyrrolidin-1-yl]butane-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-2,2-dimethyl-1-[2-(2,2,2-trifluoroacetyl)pyrrolidin-1-yl]butane-1,3-dione is CC(C)(C(=O)N1CCCC1C(=O)C(F)(F)F)C(=O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2,2-dimethyl-1-[2-(2,2,2-trifluoroacetyl)pyrrolidin-1-yl]butane-1,3-dione?
The InChIKey is BSTIUOHUWYIXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6NO3/c1-10(2,8(21)12(16,17)18)9(22)19-5-3-4-6(19)7(20)11(13,14)15/h6H,3-5H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-2,2-dimethyl-1-[2-(2,2,2-trifluoroacetyl)pyrrolidin-1-yl]butane-1,3-dione?
4,4,4-trifluoro-2,2-dimethyl-1-[2-(2,2,2-trifluoroacetyl)pyrrolidin-1-yl]butane-1,3-dione has a molecular weight of 333.23 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2,2-dimethyl-1-[2-(2,2,2-trifluoroacetyl)pyrrolidin-1-yl]butane-1,3-dione is sourced from PubChem (CID 10616622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).